3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde

C11H13FO2 — CID 130285568

IUPAC3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCC(C)(F)OC1=CC=CCC(C=O)=C1
InChIInChI=1S/C11H13FO2/c1-11(2,12)14-10-6-4-3-5-9(7-10)8-13/h3-4,6-8H,5H2,1-2H3
InChIKeyQVJNIQPYNAYAEQ-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.68
Rot. Bonds3

About 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde

3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 130285568) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID130285568
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCC(C)(F)OC1=CC=CCC(C=O)=C1
InChIInChI=1S/C11H13FO2/c1-11(2,12)14-10-6-4-3-5-9(7-10)8-13/h3-4,6-8H,5H2,1-2H3
InChIKeyQVJNIQPYNAYAEQ-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde (CID 130285568) is 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde is CC(C)(F)OC1=CC=CCC(C=O)=C1.
What is the InChIKey of 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is QVJNIQPYNAYAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-11(2,12)14-10-6-4-3-5-9(7-10)8-13/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 196.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 130285568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).